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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:59 UTC

Update Date

2022-09-22 18:34:22 UTC

HMDB ID

HMDB0028918

Secondary Accession Numbers

HMDB28918

Metabolite Identification

Common Name

Isoleucyl-Tryptophan

Description

Isoleucyl-Tryptophan is a dipeptide composed of isoleucine and tryptophan. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0028918
     RDKit          3D
Isoleucyl-Tryptophan
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.2177    1.6506   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    1.4196   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    0.1812    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    0.1712   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -1.1111   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -2.1624    0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.3863    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -2.2771    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.7208   -0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.0035    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    0.2824    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.3370    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    0.1215    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    0.2303    2.5313 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    0.5097    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    0.7223    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    1.0142   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    1.0887   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.8778   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    0.5819    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.4748   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -1.4409   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.9702   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.7720   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    2.4405   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    2.0893   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.5129    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    2.2855    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.1418    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.3496   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -0.8513   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    0.8742    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -1.1631   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -3.0662   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -2.1692    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    0.0001   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -1.7926    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    1.0786   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.5909    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -0.0910    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.1142    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    0.6541    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    1.1890   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    1.3157   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.9325   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -2.8489   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
M  END


  Mrv1652304062013532D          

 23 24  0  0  0  0            999 V2000
    0.7732   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    1.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    3.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028918

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
BVRPESWOSNFUCJ-UHFFFAOYSA-N

> <FORMULA>
C17H23N3O3

> <MOLECULAR_WEIGHT>
317.3828

> <EXACT_MASS>
317.173941617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33495601754729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-3-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.29303090040680463

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.766476827118964

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.989950957467327

> <JCHEM_PKA_STRONGEST_BASIC>
8.50663270156127

> <JCHEM_POLAR_SURFACE_AREA>
108.21

> <JCHEM_REFRACTIVITY>
87.09680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028918
     RDKit          3D
Isoleucyl-Tryptophan
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.2177    1.6506   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    1.4196   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    0.1812    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    0.1712   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -1.1111   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -2.1624    0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.3863    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -2.2771    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.7208   -0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.0035    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    0.2824    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.3370    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    0.1215    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    0.2303    2.5313 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    0.5097    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    0.7223    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    1.0142   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    1.0887   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.8778   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    0.5819    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.4748   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -1.4409   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.9702   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.7720   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    2.4405   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    2.0893   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.5129    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    2.2855    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.1418    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.3496   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -0.8513   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    0.8742    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -1.1631   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -3.0662   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -2.1692    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    0.0001   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -1.7926    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    1.0786   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.5909    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -0.0910    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.1142    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    0.6541    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    1.1890   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    1.3157   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.9325   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -2.8489   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       1.443  -0.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.095  -0.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.065   1.427   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.384   2.223   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.732   1.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.762  -0.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.856   2.531   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.203   3.926   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.675   3.735   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.369   2.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.377   3.404   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.873   4.859   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.361   5.150   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.881   6.024   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       7.889   3.113   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.897   4.277   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.393   5.733   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.409   3.986   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.913   2.531   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.418   5.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.913   6.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.930   4.859   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.938   6.024   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0028918
HETATM    1  C1  UNL     1      -3.218   1.651  -1.822  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.248   1.420  -0.341  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.945   0.181   0.082  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.411   0.171  -0.354  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.353  -1.111  -0.419  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.222  -2.162   0.141  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.991  -1.386   0.041  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.773  -2.277   0.937  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.843  -0.721  -0.444  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.521  -1.004   0.030  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.012   0.282   0.598  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.361   0.337   1.134  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.737   0.122   2.464  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.056   0.230   2.531  1.00  0.00           N  
HETATM   15  C11 UNL     1       4.560   0.510   1.298  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.857   0.722   0.890  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.147   1.014  -0.423  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.108   1.089  -1.317  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.815   0.878  -0.919  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.517   0.582   0.405  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.313  -1.475  -1.100  1.00  0.00           C  
HETATM   22  O2  UNL     1       0.791  -1.441  -2.269  1.00  0.00           O  
HETATM   23  O3  UNL     1       2.607  -1.970  -1.007  1.00  0.00           O  
HETATM   24  H1  UNL     1      -2.963   0.772  -2.414  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.441   2.440  -2.039  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.184   2.089  -2.165  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.238   1.513   0.099  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.818   2.285   0.123  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.945   0.142   1.190  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.508   0.350  -1.441  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.783  -0.851  -0.143  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.001   0.874   0.259  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.397  -1.163  -1.506  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.078  -3.066  -0.323  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.211  -2.169   1.168  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.939   0.000  -1.172  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.422  -1.793   0.834  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.858   1.079  -0.181  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.316   0.591   1.437  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.076  -0.091   3.265  1.00  0.00           H  
HETATM   41  H18 UNL     1       4.618   0.114   3.422  1.00  0.00           H  
HETATM   42  H19 UNL     1       6.645   0.654   1.628  1.00  0.00           H  
HETATM   43  H20 UNL     1       7.155   1.189  -0.785  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.315   1.316  -2.342  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.982   0.932  -1.611  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.720  -2.849  -0.527  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    5   29
CONECT    4   30   31   32
CONECT    5    6    7   33
CONECT    6   34   35
CONECT    7    8    8    9
CONECT    9   10   36
CONECT   10   11   21   37
CONECT   11   12   38   39
CONECT   12   13   13   20
CONECT   13   14   40
CONECT   14   15   41
CONECT   15   16   16   20
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   21   22   22   23
CONECT   23   46
END

HMDB0028918
     RDKit          3D
Isoleucyl-Tryptophan
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.2177    1.6506   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    1.4196   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    0.1812    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    0.1712   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -1.1111   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -2.1624    0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.3863    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -2.2771    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.7208   -0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.0035    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    0.2824    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.3370    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    0.1215    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    0.2303    2.5313 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    0.5097    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    0.7223    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    1.0142   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    1.0887   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.8778   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    0.5819    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.4748   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -1.4409   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.9702   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.7720   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    2.4405   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    2.0893   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.5129    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    2.2855    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.1418    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.3496   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -0.8513   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    0.8742    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -1.1631   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -3.0662   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -2.1692    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    0.0001   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -1.7926    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    1.0786   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.5909    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -0.0910    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.1142    3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    0.6541    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    1.1890   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    1.3157   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.9325   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -2.8489   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
I-W dipeptide	HMDB
Ile-TRP	HMDB
Isoleucine tryptophan dipeptide	HMDB
Isoleucine-tryptophan dipeptide	HMDB
Isoleucyltryptophan	HMDB
IW dipeptide	HMDB
L-Isoleucyl-L-tryptophan	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(1H-indol-3-yl)propanoate	HMDB

Chemical Formula

C₁₇H₂₃N₃O₃

Average Molecular Weight

317.3828

Monoisotopic Molecular Weight

317.173941617

IUPAC Name

2-(2-amino-3-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

2-(2-amino-3-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)

InChI Key

BVRPESWOSNFUCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
N-acyl-amine
Substituted pyrrole
Fatty amide
Benzenoid
Fatty acyl
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Primary aliphatic amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028918)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-0.29	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-0.29	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.1 m³·mol⁻¹	ChemAxon
Polarizability	34.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.139	31661259
DarkChem	[M-H]-	172.98	31661259
DeepCCS	[M-2H]-	208.713	30932474
DeepCCS	[M+Na]+	184.277	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	179.5	32859911
AllCCS	[M+Na]+	180.3	32859911
AllCCS	[M-H]-	177.8	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	178.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.65 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3258 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	125.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1613.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	139.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	362.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	343.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	282.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	819.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	424.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1190.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	306.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	295.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	98.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Tryptophan	CCC(C)C(N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	3985.6	Standard polar	33892256
Isoleucyl-Tryptophan	CCC(C)C(N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	2568.6	Standard non polar	33892256
Isoleucyl-Tryptophan	CCC(C)C(N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	2898.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Tryptophan,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2850.0	Semi standard non polar	33892256
Isoleucyl-Tryptophan,1TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	2943.7	Semi standard non polar	33892256
Isoleucyl-Tryptophan,1TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2903.9	Semi standard non polar	33892256
Isoleucyl-Tryptophan,1TMS,isomer #4	CCC(C)C(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2951.8	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2851.3	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2706.8	Standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2830.4	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2770.3	Standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #3	CCC(C)C(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2869.7	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #3	CCC(C)C(N)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2685.8	Standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #4	CCC(C)C(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3061.2	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #4	CCC(C)C(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2821.0	Standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2886.1	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2784.5	Standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2944.6	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2772.3	Standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2878.9	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TMS,isomer #7	CCC(C)C(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2805.6	Standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #1	CCC(C)C(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2981.8	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #1	CCC(C)C(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2835.2	Standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2864.3	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2806.7	Standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2860.2	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2763.8	Standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2817.0	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2830.8	Standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #5	CCC(C)C(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3035.1	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #5	CCC(C)C(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2910.6	Standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #6	CCC(C)C(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3064.3	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #6	CCC(C)C(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2871.1	Standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2885.4	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2836.8	Standard non polar	33892256
Isoleucyl-Tryptophan,4TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3037.1	Semi standard non polar	33892256
Isoleucyl-Tryptophan,4TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2943.8	Standard non polar	33892256
Isoleucyl-Tryptophan,4TMS,isomer #2	CCC(C)C(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2999.6	Semi standard non polar	33892256
Isoleucyl-Tryptophan,4TMS,isomer #2	CCC(C)C(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2891.4	Standard non polar	33892256
Isoleucyl-Tryptophan,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2868.4	Semi standard non polar	33892256
Isoleucyl-Tryptophan,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2852.5	Standard non polar	33892256
Isoleucyl-Tryptophan,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3074.0	Semi standard non polar	33892256
Isoleucyl-Tryptophan,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2956.3	Standard non polar	33892256
Isoleucyl-Tryptophan,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3085.6	Semi standard non polar	33892256
Isoleucyl-Tryptophan,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2992.7	Standard non polar	33892256
Isoleucyl-Tryptophan,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3156.9	Semi standard non polar	33892256
Isoleucyl-Tryptophan,1TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3187.9	Semi standard non polar	33892256
Isoleucyl-Tryptophan,1TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3175.8	Semi standard non polar	33892256
Isoleucyl-Tryptophan,1TBDMS,isomer #4	CCC(C)C(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3213.9	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3345.8	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3140.7	Standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.0	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.4	Standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #3	CCC(C)C(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3346.9	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #3	CCC(C)C(N)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3101.1	Standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #4	CCC(C)C(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3537.0	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #4	CCC(C)C(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3193.3	Standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #5	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3409.0	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #5	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3185.6	Standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3387.7	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3150.9	Standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3375.5	Semi standard non polar	33892256
Isoleucyl-Tryptophan,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3163.4	Standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #1	CCC(C)C(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.8	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #1	CCC(C)C(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.9	Standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3551.9	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.9	Standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3465.5	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3322.9	Standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3478.6	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3368.1	Standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #5	CCC(C)C(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.4	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #5	CCC(C)C(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3450.7	Standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3726.0	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #6	CCC(C)C(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.6	Standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3566.1	Semi standard non polar	33892256
Isoleucyl-Tryptophan,3TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3349.7	Standard non polar	33892256
Isoleucyl-Tryptophan,4TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3935.3	Semi standard non polar	33892256
Isoleucyl-Tryptophan,4TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3645.7	Standard non polar	33892256
Isoleucyl-Tryptophan,4TBDMS,isomer #2	CCC(C)C(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3814.6	Semi standard non polar	33892256
Isoleucyl-Tryptophan,4TBDMS,isomer #2	CCC(C)C(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3554.5	Standard non polar	33892256
Isoleucyl-Tryptophan,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3645.2	Semi standard non polar	33892256
Isoleucyl-Tryptophan,4TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.0	Standard non polar	33892256
Isoleucyl-Tryptophan,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3924.3	Semi standard non polar	33892256
Isoleucyl-Tryptophan,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3587.6	Standard non polar	33892256
Isoleucyl-Tryptophan,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4086.5	Semi standard non polar	33892256
Isoleucyl-Tryptophan,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3805.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-9330000000-af9fd78f5120e2a37a66	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Tryptophan GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9321000000-80fbf782d8a8114b2dd7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 10V, Positive-QTOF	splash10-0gbi-6429000000-a336066466a69c870217	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 20V, Positive-QTOF	splash10-05n0-9410000000-cdc2562ac2a4248b0164	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 40V, Positive-QTOF	splash10-0api-9300000000-c7e39d1cf5eb950970a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 10V, Negative-QTOF	splash10-014i-0259000000-35341426ec19c11e8bab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 20V, Negative-QTOF	splash10-0g70-2962000000-e218ca58027fa52d0949	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 40V, Negative-QTOF	splash10-0q2l-9810000000-88ee7b76b1498a918f3f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 10V, Negative-QTOF	splash10-014i-0019000000-ca0287203a35ebd2b35f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 20V, Negative-QTOF	splash10-0gi0-8964000000-97c772b79a2278390cf6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 40V, Negative-QTOF	splash10-014i-2900000000-8154f6a63a41c77cd6ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 10V, Positive-QTOF	splash10-0670-0569000000-476c8bbaf88a8caab5f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 20V, Positive-QTOF	splash10-052r-4940000000-0b337c216c3b9cada60e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Tryptophan 40V, Positive-QTOF	splash10-066r-9700000000-cc01e534edcd78767802	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111946

KNApSAcK ID

Not Available

Chemspider ID

7972804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9797038

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isoleucyl-Tryptophan (HMDB0028918)

MOL for HMDB0028918 (Isoleucyl-Tryptophan)

3D MOL for HMDB0028918 (Isoleucyl-Tryptophan)

3D SDF for HMDB0028918 (Isoleucyl-Tryptophan)

3D-SDF for HMDB0028918 (Isoleucyl-Tryptophan)

PDB for HMDB0028918 (Isoleucyl-Tryptophan)

3D PDB for HMDB0028918 (Isoleucyl-Tryptophan)

SMILES for HMDB0028918 (Isoleucyl-Tryptophan)

INCHI for HMDB0028918 (Isoleucyl-Tryptophan)

Structure for HMDB0028918 (Isoleucyl-Tryptophan)

3D Structure for HMDB0028918 (Isoleucyl-Tryptophan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra